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NCID-ZINC01687984

 MMsINC code: MMs02320606
Type: Neutral
Formula: C9H13NO4
SMILES:   O=C1N(C(OCCCC)=O)C(=O)CC1
InChI:   InChI=1/C9H13NO4/c1-2-3-6-14-9(13)10-7(11)4-5-8(10)12/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.49645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: -1.46544  SlogP: 1.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281117  Sterimol/B1: 2.38085  Sterimol/B2: 2.3836  Sterimol/B3: 2.92316
  Sterimol/B4: 4.67323  Sterimol/L: 14.0573 
 
 Surface and Volume Properties
  Accessible surface: 411.646  Positive charged surface: 279.079  Negative charged surface: 132.567  Volume: 185
  Hydrophobic surface: 269.368  Hydrophilic surface: 142.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.